Chemical Components in the PDB

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SSN : Summary

Code

SSN

One-letter code

X

Molecule name

4-oxobutanoic acid

Synonyms

Succinic semialdehyde

Systematic names

ProgramVersionName
ACDLabs 12.01 4-oxobutanoic acid
OpenEye OEToolkits 1.7.0 4-oxobutanoic acid

Formula

C4 H6 O3

Formal charge

0

Molecular weight

102.089 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=CCCC(=O)O
SMILES CACTVS 3.370 OC(=O)CCC=O
SMILES OpenEye OEToolkits 1.7.0 C(CC(=O)O)C=O
Canonical SMILES CACTVS 3.370 OC(=O)CCC=O
Canonical SMILES OpenEye OEToolkits 1.7.0 C(CC(=O)O)C=O

IUPAC InChI

InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7)

IUPAC InChI key

UIUJIQZEACWQSV-UHFFFAOYSA-N
SSN

wwPDB Information

Atom count

13 (7 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-01-31

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned